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Chemical ID: 3965954
Chemical ID:
3965954
Name [?]:
None
SMILES [?]:
c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)Cl
InChi [?]:
InChI=1/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,12,13,5,10,11,9,14,3,6,8,16,20,19,15,7,18,17,4/rA:20nCCCOCCNCCCCCCCNCNNNCl/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s16;d6s17;s16;s11;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8ClN5O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09521 |
Area: | 458.842 |
Solvation: | -2.37583 |
Coulombic: | -43.5496 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 285.688 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.22 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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